4-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid

C13H13F3N4O3S — CID 28916365

IUPAC4-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid
SMILESNn1c(SCCCOc2ccc(C(=O)O)cc2)nnc1C(F)(F)F
InChIInChI=1S/C13H13F3N4O3S/c14-13(15,16)11-18-19-12(20(11)17)24-7-1-6-23-9-4-2-8(3-5-9)10(21)22/h2-5H,1,6-7,17H2,(H,21,22)
InChIKeyCNPMLIPAWAAAFI-UHFFFAOYSA-N
MW362.33 g/mol
LogP2.27
Rot. Bonds7

About 4-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid

4-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid (PubChem CID 28916365) has the molecular formula C13H13F3N4O3S and a molecular weight of 362.33 g/mol. Its IUPAC name is 4-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid
PubChem CID28916365
Molecular FormulaC13H13F3N4O3S
Molecular Weight362.33 g/mol
Exact Mass362.07
IUPAC Name4-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid
SMILESNn1c(SCCCOc2ccc(C(=O)O)cc2)nnc1C(F)(F)F
InChIInChI=1S/C13H13F3N4O3S/c14-13(15,16)11-18-19-12(20(11)17)24-7-1-6-23-9-4-2-8(3-5-9)10(21)22/h2-5H,1,6-7,17H2,(H,21,22)
InChIKeyCNPMLIPAWAAAFI-UHFFFAOYSA-N
XLogP2.27
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 2457808
4-[3-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]propoxy]benzoic acid
CID 28916267
4-[3-[[4-amino-5-(propylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid
CID 28916363
3-tert-butyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-4-amine
CID 78762464
4-[2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
CID 23010091
3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 78761364
3-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 60516481
4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid
CID 63099439
3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 78761356
3-[3-(4-fluorophenoxy)propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763033
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide
CID 7605214
1-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 9273263

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid?
The IUPAC name of 4-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid (CID 28916365) is 4-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid.
What is the SMILES notation for 4-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid?
The canonical SMILES for 4-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid is Nn1c(SCCCOc2ccc(C(=O)O)cc2)nnc1C(F)(F)F.
What is the InChIKey of 4-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid?
The InChIKey is CNPMLIPAWAAAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O3S/c14-13(15,16)11-18-19-12(20(11)17)24-7-1-6-23-9-4-2-8(3-5-9)10(21)22/h2-5H,1,6-7,17H2,(H,21,22).
What are the key properties of 4-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid?
4-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid has a molecular weight of 362.33 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid is sourced from PubChem (CID 28916365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).